SCS-C002865

rhabdastrellin D

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Rhabdastrella distincta (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Rhabdastrella Species Rhabdastrella distincta

Hainan Island

DOI: 10.1021/np800324v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

484.7 Da

Threshold ≤ 500

ALogP

4.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C30H44O5

Molecular Weight:

484.6770 Da

SMILES:

C/C(C(=O)/C=C/C(C)=C/C=C/C(C)(C)O)=C1/C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]12C

InChIKey:

                        PLALDLPGLFATBK-MWLRWVFUSA-N
                        
                    

InChI:

InChI=1S/C30H44O5/c1-19(9-8-14-27(3,4)35)10-11-21(32)20(2)26-22(33)17-24-28(5)16-13-25(34)30(7,18-31)23(28)12-15-29(24,26)6/h8-11,14,23-25,31,34-35H,12-13,15-18H2,1-7H3/b11-10+,14-8+,19-9+,26-20+/t23-,24+,25+,28+,29+,30-/m1/s1

Calculated Properties

ALogP:

4.867 lipophilicity

TPSA:

94.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002865

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Malabaricane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18139

Biological Activity Data

No bioactivity data available for this compound.

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